4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile

C16H14F2N2 — CID 107903670

IUPAC4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CNCCc1ccc(F)cc1
InChIInChI=1S/C16H14F2N2/c17-15-4-1-12(2-5-15)7-8-20-11-14-9-16(18)6-3-13(14)10-19/h1-6,9,20H,7-8,11H2
InChIKeySSNIHLUHKAFSTE-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.17
Rot. Bonds5

About 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile

4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile (PubChem CID 107903670) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
PubChem CID107903670
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CNCCc1ccc(F)cc1
InChIInChI=1S/C16H14F2N2/c17-15-4-1-12(2-5-15)7-8-20-11-14-9-16(18)6-3-13(14)10-19/h1-6,9,20H,7-8,11H2
InChIKeySSNIHLUHKAFSTE-UHFFFAOYSA-N
XLogP3.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
CID 107904936
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile
CID 103760725
4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
CID 107904778
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
CID 107904680
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile (CID 107903670) is 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile is N#Cc1ccc(F)cc1CNCCc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile?
The InChIKey is SSNIHLUHKAFSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c17-15-4-1-12(2-5-15)7-8-20-11-14-9-16(18)6-3-13(14)10-19/h1-6,9,20H,7-8,11H2.
What are the key properties of 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile?
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107903670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).